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Unavoidable disorder and entropy in multi-component systems

Publication ,  Journal Article
Toher, C; Oses, C; Hicks, D; Curtarolo, S
Published in: npj Computational Materials
December 1, 2019

The need for improved functionalities is driving the search for more complicated multi-component materials. Despite the factorially increasing composition space, ordered compounds with four or more species are rare. Here, we unveil the competition between the gain in enthalpy and entropy with increasing number of species by statistical analysis of the AFLOW data repositories. A threshold in the number of species is found where entropy gain exceeds enthalpy gain. Beyond that, enthalpy can be neglected, and disorder—complete or partial—is unavoidable.

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Published In

npj Computational Materials

DOI

EISSN

2057-3960

Publication Date

December 1, 2019

Volume

5

Issue

1

Related Subject Headings

  • 5104 Condensed matter physics
  • 4016 Materials engineering
  • 3407 Theoretical and computational chemistry
 

Citation

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Toher, C., Oses, C., Hicks, D., & Curtarolo, S. (2019). Unavoidable disorder and entropy in multi-component systems. Npj Computational Materials, 5(1). https://doi.org/10.1038/s41524-019-0206-z
Toher, C., C. Oses, D. Hicks, and S. Curtarolo. “Unavoidable disorder and entropy in multi-component systems.” Npj Computational Materials 5, no. 1 (December 1, 2019). https://doi.org/10.1038/s41524-019-0206-z.
Toher C, Oses C, Hicks D, Curtarolo S. Unavoidable disorder and entropy in multi-component systems. npj Computational Materials. 2019 Dec 1;5(1).
Toher, C., et al. “Unavoidable disorder and entropy in multi-component systems.” Npj Computational Materials, vol. 5, no. 1, Dec. 2019. Scopus, doi:10.1038/s41524-019-0206-z.
Toher C, Oses C, Hicks D, Curtarolo S. Unavoidable disorder and entropy in multi-component systems. npj Computational Materials. 2019 Dec 1;5(1).

Published In

npj Computational Materials

DOI

EISSN

2057-3960

Publication Date

December 1, 2019

Volume

5

Issue

1

Related Subject Headings

  • 5104 Condensed matter physics
  • 4016 Materials engineering
  • 3407 Theoretical and computational chemistry